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55919-82-9 molecular structure
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5-iodo-1H-indazole

ChemBase ID: 63413
Molecular Formular: C7H5IN2
Molecular Mass: 244.03247
Monoisotopic Mass: 243.94974617
SMILES and InChIs

SMILES:
n1cc2c(ccc(I)c2)[nH]1
Canonical SMILES:
Ic1ccc2c(c1)cn[nH]2
InChI:
InChI=1S/C7H5IN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
InChIKey:
CGCHCLICSHIAAM-UHFFFAOYSA-N

Cite this record

CBID:63413 http://www.chembase.cn/molecule-63413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-iodo-1H-indazole
IUPAC Traditional name
5-iodo-1H-indazole
Synonyms
5-Iodoindazole
5-Iodo-1H-indazole
CAS Number
55919-82-9
MDL Number
MFCD07781642
PubChem SID
162029152
PubChem CID
21894739

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.501468  H Acceptors
H Donor LogD (pH = 5.5) 2.225233 
LogD (pH = 7.4) 2.2252517  Log P 2.2252522 
Molar Refractivity 49.4356 cm3 Polarizability 19.698523 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-152°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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